6-methoxy-3-methyl-N-[2-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 710163
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H18N2O3/c1-12-15-6-5-14(22-2)10-16(15)23-17(12)18(21)20-9-7-13-4-3-8-19-11-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,21)
• InChIKey: FXPOVHJRFFMTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[2-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[2-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[2-(3-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.111545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1870074
• LogD (pH = 7.4): 2.2765932
• Log P: 2.2778988
• 摩尔折射率: 87.4668 cm^3
• 极化性: 34.201565 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.33
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5